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The CP2K Program Package Made Simple
Iannuzzi, Marcella
, Wilhelm, Jan
, Stein, Frederick
, Bussy, Augustin, Elgabarty, Hossam, Golze, Dorothea
, Hehn, Anna-Sophia
, Graml, Maximilian
, Marek, Stepan
, Gökmen, Beliz Sertcan, Schran, Christoph
, Forbert, Harald, Khaliullin, Rustam Z.
, Kozhevnikov, Anton, Taillefumier, Mathieu, Meli, Rocco
, Rybkin, Vladimir V.
, Brehm, Martin, Schade, Robert, Schütt, Ole
, Pototschnig, Johann V.
, Mirhosseini, Hossein, Knüpfer, Andreas, Marx, Dominik
, Krack, Matthias
, Hutter, Jürg und Kühne, Thomas D.
(2026)
The CP2K Program Package Made Simple.
The Journal of Physical Chemistry B 130 (4), S. 1237-1310.
Veröffentlichungsdatum dieses Volltextes: 03 Feb 2026 06:43
Artikel
DOI zum Zitieren dieses Dokuments: 10.5283/epub.78538
Zusammenfassung
CP2K is a versatile open-source software package for simulations across a wide range of atomistic systems, from isolated molecules in the gas phase to low-dimensional functional materials and interfaces, as well as highly symmetric crystalline solids, disordered amorphous glasses, and weakly interacting soft-matter systems in the liquid state and in solution. This review highlights CP2K’s ...
CP2K is a versatile open-source software package for simulations across a wide range of atomistic systems, from isolated molecules in the gas phase to low-dimensional functional materials and interfaces, as well as highly symmetric crystalline solids, disordered amorphous glasses, and weakly interacting soft-matter systems in the liquid state and in solution. This review highlights CP2K’s capabilities for computing both static and dynamical properties using quantum-mechanical and classical simulation methods. In contrast to the accompanying theory and code paper [J. Chem. Phys. 152, 194103 (2020)], the focus here is on the practical usage and applications of CP2K, with underlying theoretical concepts introduced only as needed.
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Details
| Dokumentenart | Artikel | ||||||
| Titel eines Journals oder einer Zeitschrift | The Journal of Physical Chemistry B | ||||||
| Verlag: | American Chemical Society (ACS) | ||||||
|---|---|---|---|---|---|---|---|
| Band: | 130 | ||||||
| Nummer des Zeitschriftenheftes oder des Kapitels: | 4 | ||||||
| Seitenbereich: | S. 1237-1310 | ||||||
| Datum | 15 Januar 2026 | ||||||
| Institutionen | Physik > Institut für Theoretische Physik Regensburg Center for Ultrafast Nanoscopy (RUN) | ||||||
| Projekte |
Gefördert von:
Deutsche Forschungsgemeinschaft (DFG)
(503985532)
Gefördert von:
Deutsche Forschungsgemeinschaft (DFG)
(314695032)
Gefördert von:
Deutsche Forschungsgemeinschaft (DFG)
(Nicht ausgewählt)
| ||||||
| Identifikationsnummer |
| ||||||
| Stichwörter / Keywords | CP2K, input structure, molecular dynamics, ab-initio electronic structure | ||||||
| Dewey-Dezimal-Klassifikation | 500 Naturwissenschaften und Mathematik > 530 Physik | ||||||
| Status | Veröffentlicht | ||||||
| Begutachtet | Ja, diese Version wurde begutachtet | ||||||
| An der Universität Regensburg entstanden | Zum Teil | ||||||
| URN der UB Regensburg | urn:nbn:de:bvb:355-epub-785387 | ||||||
| Dokumenten-ID | 78538 |
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